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CHEMSTAR-ZINC04112902

 MMsINC code: MMs01105596
Type: Tautomer
Formula: C28H29BrClNO4
SMILES:   Brc1cc(ccc1OC)C1C2C(=NC(C)=C1C(OC(CC)C)=O)CC(CC2=O)c1ccc(Cl)
cc1
InChI:   InChI=1/C28H29BrClNO4/c1-5-15(2)35-28(33)25-16(3)31-22-13-19(17-6-9-20(30)10-7-17)14-23(32)27(22)26(25)18-8-11-24(34-4)21(29)12-18/h6-12,15,19,26-27H,5,13-14H2,1-4H3/t15-,19+,26+,27-/m0/s1

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Potential Energy
Epot(MMFF94)=142.29 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 558.9 g/mol  logS: -7.30161  SlogP: 7.0279  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.178251  Sterimol/B1: 2.46093  Sterimol/B2: 2.58218  Sterimol/B3: 7.46212
  Sterimol/B4: 8.5548  Sterimol/L: 16.9405 
 
 Surface and Volume Properties
  Accessible surface: 756.178  Positive charged surface: 420.442  Negative charged surface: 335.737  Volume: 482.875
  Hydrophobic surface: 671.605  Hydrophilic surface: 84.573
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
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Parent related molecule:


MMs01105594
CHEMSTAR-ZINC04112902